GENERAL INFO

Title: 000018774
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13293
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 N 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -495.892368031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1342 0.9780 0.0168 3.2833

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.1243 -64.1133 -76.0572 -1.6419 0.4703 -0.1385

JOB |

Energies

Energy Value Units
SCF Done: -495.892366297 Eh
Zero-point correction 0.176651 Eh
Thermal correction to Energy 0.186887 Eh
Thermal correction to Enthalpy 0.187831 Eh
Thermal correction to Gibbs Free Energy 0.139465 Eh
Sum of electronic and zero-point Energies -495.715715 Eh
Sum of electronic and thermal Energies -495.705479 Eh
Sum of electronic and thermal Enthalpies -495.704535 Eh
Sum of electronic and thermal Free Energies -495.752901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1411 0.9558 0.0020 3.2833

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.7523 -64.0969 -76.0648 1.8667 -0.0042 -0.0036

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